4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H29N3O4 — CID 135786076

About 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786076) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786076
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCOc1cccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C28H29N3O4/c1-4-5-11-34-20-9-6-8-19(15-20)27-24-25(23-18(3)13-17(2)14-22(23)32)29-30-26(24)28(33)31(27)16-21-10-7-12-35-21/h6-10,12-15,27,32H,4-5,11,16H2,1-3H3,(H,29,30)
• InChIKey: ZIYSZPYMDZUHBY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786076) is 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1.

What is the InChIKey of 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is ZIYSZPYMDZUHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-4-5-11-34-20-9-6-8-19(15-20)27-24-25(23-18(3)13-17(2)14-22(23)32)29-30-26(24)28(33)31(27)16-21-10-7-12-35-21/h6-10,12-15,27,32H,4-5,11,16H2,1-3H3,(H,29,30).

What are the key properties of 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 471.56 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).